کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562108 | 999579 | 2011 | 5 صفحه PDF | دانلود رایگان |
We present results on the bonding nature of doped CuxZr12−xY Icosahedra (Y = Mg, Be, Al, Si, P, Nb, Ag). We found that a p-electron type dopant, as central atom, results in the creation of a plane with free of core–shell atomic bonds, at certain energies and weak interactions at the Fermi level, which could be viewed as a slip plane. s or d-electron type dopants may behave similarly due to significant charge transfer towards unoccupied p-electrons occurring upon alloying. These results help in the elucidation of the micro-alloying effect found experimentally in many metallic glasses.
► Electronic considerations of microalloying in Cu–Zr icosahedral clusters.
► The doping element induces low energy core–shell atoms hybridizations.
► p substitutions dispose a free of bonds plane, to be considered as a slip plane.
► s, d dopants induce charge transfer towards p upon alloying.
► new insight of the microalloying effect in metallic glasses.
Journal: Computational Materials Science - Volume 50, Issue 9, July 2011, Pages 2658–2662